Bioresmethrin_CONF63_water

Title:	Bioresmethrin_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454761
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF63_water
O	-1.723476	2.122703	0.124873
O	-1.024408	1.153296	2.018114
O	2.203336	2.766994	-1.597321
C	-1.666951	-1.356554	0.180179
C	-2.611448	-1.278252	1.345983
C	-2.400814	-0.058072	0.478892
C	-0.186458	-1.467364	0.456059
C	-2.076730	-2.074999	-1.082454
C	-3.936198	-1.930272	1.340492
C	-1.652408	1.107076	0.983481
C	-4.501359	-2.602210	2.349041
C	-5.873478	-3.189549	2.202413
C	-3.871398	-2.826575	3.690188
C	-0.862524	3.259758	0.329285
C	0.502105	2.965749	-0.182799
C	1.567892	2.255511	0.463369
C	0.951579	3.247023	-1.428045
C	2.571075	2.159705	-0.438975
C	3.883040	1.463625	-0.418934
C	3.806870	0.163271	-1.184035
C	3.369308	-0.996749	-0.550049
C	4.111253	0.113421	-2.540940
C	3.239740	-2.184203	-1.256486
C	3.980542	-1.073197	-3.251125
C	3.543704	-2.225273	-2.611303
H	-2.115214	-1.229902	2.309203
H	-3.189828	0.183333	-0.225203
H	0.106028	-1.056317	1.419980
H	0.110537	-2.517977	0.448043
H	0.391388	-0.959199	-0.318689
H	-1.480299	-1.723732	-1.926507
H	-1.905821	-3.148862	-0.983824
H	-3.124639	-1.925876	-1.338607
H	-4.507832	-1.833405	0.421872
H	-6.307770	-2.984953	1.224084
H	-6.552092	-2.793274	2.962393
H	-5.853268	-4.273147	2.344224
H	-2.826042	-2.528326	3.742789
H	-3.927637	-3.882589	3.965723
H	-4.413150	-2.278807	4.466299
H	-0.855323	3.555824	1.378108
H	-1.322785	4.062263	-0.243840
H	1.585517	1.866399	1.468362
H	0.510266	3.768442	-2.263346
H	4.147824	1.272471	0.621498
H	4.661758	2.105448	-0.837589
H	3.123855	-0.969132	0.505524
H	4.456010	1.007285	-3.047229
H	2.899683	-3.077497	-0.748297
H	4.221235	-1.097606	-4.306125
H	3.442946	-3.150145	-3.164159

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.440804
O1	C10	1.331825
O2	C10	1.211192
O3	C18	1.358601
O3	C17	1.351287
C4	C6	1.521131
C4	C5	1.502433
C4	C8	1.509412
C4	C7	1.510049
C5	H26	1.084610
C5	C6	1.511639
C5	C9	1.476524
C6	C10	1.473870
C6	H27	1.084698
C7	H29	1.091814
C7	H28	1.087957
C7	H30	1.091958
C8	H33	1.089020
C8	H32	1.091842
C8	H31	1.091579
C9	C11	1.337191
C9	H34	1.086283
C11	C13	1.498621
C11	C12	1.499726
C12	H35	1.089769
C12	H37	1.093025
C12	H36	1.093216
C13	H39	1.092817
C13	H38	1.088342
C13	H40	1.093569
C14	H41	1.089833
C14	H42	1.088268
C14	C15	1.486904
C15	C16	1.434529
C15	C17	1.353433
C16	C18	1.352693
C16	H43	1.077836
C17	H44	1.079056
C18	C19	1.485322
C19	H45	1.090481
C19	C20	1.510663
C19	H46	1.092525
C20	C22	1.391519
C20	C21	1.392496
C21	H47	1.084087
C21	C23	1.387764
C22	H48	1.083595
C22	C24	1.389068
C23	C25	1.389104
C23	H49	1.082529
C24	C25	1.388337
C24	H50	1.082383
C25	H51	1.082215

Solvation input


CPCM Dielectric	-0.02983255Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.74043102	Eh
Nuclear Repulsion	2143.43940746	Eh
Electronic Energy	-3223.17983849	Eh
One Electron Energy	-5726.41907111	Eh
Two Electron Energy	2503.23923263	Eh
Potential Energy	-2154.59588406	Eh
Kinetic Energy	1074.85545303	Eh
Virial Ratio	2.00454478
Dispersion correction	-0.024937371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.22000	16.96936	-0.25064
y	-21.66133	21.41083	-0.25050
z	7.16875	-7.81537	-0.64662
μ [Debye]			1.87420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.74043102	Eh
Final Single Point Energy	-1079.7653684
CPCM Dielectric	-0.02983255	Eh
Nuclear Repulsion	2143.43940746	Eh
Dispersion correction	-0.024937371	Eh

Report data

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